Mrv1652303211707152D
12 13 0 0 0 0 999 V2000
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 -1.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1830 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1526 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 -4.5956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1528 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4884 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0034 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
2 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
7 12 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0062407
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1CCC(O1)C1=CN=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c11-9-4-3-8(12-9)7-2-1-5-10-6-7/h1-2,5-6,8-9,11H,3-4H2
> <INCHI_KEY>
LHGVLZHIYVKZBT-UHFFFAOYSA-N
> <FORMULA>
C9H11NO2
> <MOLECULAR_WEIGHT>
165.192
> <EXACT_MASS>
165.078978598
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
17.200697169182497
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-(pyridin-3-yl)oxolan-2-ol
> <ALOGPS_LOGP>
0.21
> <JCHEM_LOGP>
0.5039892543333333
> <ALOGPS_LOGS>
0.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.453996348905786
> <JCHEM_PKA_STRONGEST_BASIC>
4.702232796928638
> <JCHEM_POLAR_SURFACE_AREA>
42.35
> <JCHEM_REFRACTIVITY>
43.8197
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.39e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-(pyridin-3-yl)oxolan-2-ol
> <JCHEM_VEBER_RULE>
0
$$$$